3-[[2-(5-methylthiophen-2-yl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid

C17H16F3NO4S — CID 119189880

IUPAC3-[[2-(5-methylthiophen-2-yl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESCc1ccc(CC(=O)NC(CC(=O)O)c2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C17H16F3NO4S/c1-10-2-7-13(26-10)8-15(22)21-14(9-16(23)24)11-3-5-12(6-4-11)25-17(18,19)20/h2-7,14H,8-9H2,1H3,(H,21,22)(H,23,24)
InChIKeyNWNKQYNUFLHFNW-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.83
Rot. Bonds7

About 3-[[2-(5-methylthiophen-2-yl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid

3-[[2-(5-methylthiophen-2-yl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 119189880) has the molecular formula C17H16F3NO4S and a molecular weight of 387.38 g/mol. Its IUPAC name is 3-[[2-(5-methylthiophen-2-yl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[[2-(5-methylthiophen-2-yl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID119189880
Molecular FormulaC17H16F3NO4S
Molecular Weight387.38 g/mol
Exact Mass387.08
IUPAC Name3-[[2-(5-methylthiophen-2-yl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESCc1ccc(CC(=O)NC(CC(=O)O)c2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C17H16F3NO4S/c1-10-2-7-13(26-10)8-15(22)21-14(9-16(23)24)11-3-5-12(6-4-11)25-17(18,19)20/h2-7,14H,8-9H2,1H3,(H,21,22)(H,23,24)
InChIKeyNWNKQYNUFLHFNW-UHFFFAOYSA-N
XLogP3.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[2-(5-methylthiophen-2-yl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid with MolForge

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Related Compounds

3-(propylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 65235458
3-(2,3-dimethylbutanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189878
3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189897
3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189892
(3R)-3-[[2-[(3S)-oxolan-3-yl]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 125153738
3-[(2-pyrazol-1-ylacetyl)amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189866
3-(cyclopent-3-ene-1-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189903
3-(thiane-4-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 120516296
(2S)-3,3-dimethyl-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]butanoic acid
CID 97324192
methyl 3-(4-aminopentanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 120560793
2-(5-methylthiophen-2-yl)acetohydrazide
CID 130978061
N-propan-2-yl-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]acetamide
CID 43567720

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-methylthiophen-2-yl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[[2-(5-methylthiophen-2-yl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid (CID 119189880) is 3-[[2-(5-methylthiophen-2-yl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[[2-(5-methylthiophen-2-yl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[[2-(5-methylthiophen-2-yl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid is Cc1ccc(CC(=O)NC(CC(=O)O)c2ccc(OC(F)(F)F)cc2)s1.
What is the InChIKey of 3-[[2-(5-methylthiophen-2-yl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is NWNKQYNUFLHFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4S/c1-10-2-7-13(26-10)8-15(22)21-14(9-16(23)24)11-3-5-12(6-4-11)25-17(18,19)20/h2-7,14H,8-9H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-[[2-(5-methylthiophen-2-yl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
3-[[2-(5-methylthiophen-2-yl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 387.38 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-methylthiophen-2-yl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 119189880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).